3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.4020 -3.2202 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 -2.7595 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7584 2.0908 -2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 0.8785 -2.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3661 -0.3600 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -0.9152 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4046 -0.8410 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2119 0.0944 1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6866 0.5245 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2353 0.5919 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6210 -0.0879 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0076 -0.4807 -0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6414 1.5116 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8616 1.5450 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -1.8833 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2537 -2.1106 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -1.8755 -0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7060 -1.6053 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 2.0294 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 -0.3339 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 0.0266 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 0.4333 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5418 0.3325 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 2.0415 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 1.2523 -1.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1220 0.1358 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6161 1.9290 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 0.7183 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4791 0.3376 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1755 -1.2862 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -0.4287 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 0.8333 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5967 0.4235 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0157 -0.6077 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7940 1.8887 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 2.2277 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0029 1.3644 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 2.5634 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7145 -1.6426 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0936 -2.6859 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 -2.7655 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -2.2946 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2342 -2.1433 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2350 -1.8033 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0646 2.5037 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7362 2.6756 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1820 -0.4162 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6741 -1.3048 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7165 0.3908 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 0.2567 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 -0.7454 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8531 -0.0835 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6228 0.3254 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1458 -0.6277 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 1.1107 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 1.6056 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 3.0788 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1882 0.9347 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 -3.4475 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 0.5344 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2904 -0.9476 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 -2.7726 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2554 2.4820 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 2.1057 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 2.3738 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 2.8387 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3908 0.3370 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1403 1.8111 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 0.6384 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 59 1 0 0 0 0
2 17 1 0 0 0 0
2 62 1 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 69 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
11 18 1 0 0 0 0
11 22 1 0 0 0 0
11 33 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 28 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChI
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
4.3 InChIKey
DKPMWHFRUGMUKF-NTPBNISXSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
